CID 10053741

80474-45-9

Structural Information

Molecular Formula
C24H30F2O5S
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)S
InChI
InChI=1S/C24H30F2O5S/c1-5-19(29)31-24(20(30)32)12(2)8-14-15-10-17(25)16-9-13(27)6-7-21(16,3)23(15,26)18(28)11-22(14,24)4/h6-7,9,12,14-15,17-18,28H,5,8,10-11H2,1-4H3,(H,30,32)/t12-,14+,15+,17+,18+,21+,22+,23+,24+/m1/s1
InChIKey
QGESYFOFLPJDJW-CQRCZTONSA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

468.1782 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18548 205.4
[M+Na]+ 491.16742 210.3
[M+NH4]+ 486.21202 215.4
[M+K]+ 507.14136 199.0
[M-H]- 467.17092 202.1
[M+Na-2H]- 489.15287 207.3
[M]+ 468.17765 205.8
[M]- 468.17875 205.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe